[2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate

C13H13O6PS — CID 175302905

IUPAC[2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate
SMILESCc1ccc(S(=O)(=O)c2ccccc2OP(=O)(O)O)cc1
InChIInChI=1S/C13H13O6PS/c1-10-6-8-11(9-7-10)21(17,18)13-5-3-2-4-12(13)19-20(14,15)16/h2-9H,1H3,(H2,14,15,16)
InChIKeySJVUASTXZWKMKX-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.30
Rot. Bonds4

About [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate

[2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate (PubChem CID 175302905) has the molecular formula C13H13O6PS and a molecular weight of 328.28 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate
PubChem CID175302905
Molecular FormulaC13H13O6PS
Molecular Weight328.28 g/mol
Exact Mass328.02
IUPAC Name[2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate
SMILESCc1ccc(S(=O)(=O)c2ccccc2OP(=O)(O)O)cc1
InChIInChI=1S/C13H13O6PS/c1-10-6-8-11(9-7-10)21(17,18)13-5-3-2-4-12(13)19-20(14,15)16/h2-9H,1H3,(H2,14,15,16)
InChIKeySJVUASTXZWKMKX-UHFFFAOYSA-N
XLogP2.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-fluorosulfonylphenyl) dihydrogen phosphate
CID 175215288
(2-sulfamoylphenyl) dihydrogen phosphate
CID 154197376
2-(4-methylphenyl)sulfonylphenol
CID 10879464
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
1,2,3-tris-(4-methylphenyl)sulfonylbenzene
CID 18699518
N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide
CID 21141410
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(4-methylphenyl) dihydrogen phosphate;1,2-xylene
CID 175436066

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate?
The IUPAC name of [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate (CID 175302905) is [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate.
What is the SMILES notation for [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate?
The canonical SMILES for [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate is Cc1ccc(S(=O)(=O)c2ccccc2OP(=O)(O)O)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate?
The InChIKey is SJVUASTXZWKMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O6PS/c1-10-6-8-11(9-7-10)21(17,18)13-5-3-2-4-12(13)19-20(14,15)16/h2-9H,1H3,(H2,14,15,16).
What are the key properties of [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate?
[2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate has a molecular weight of 328.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate is sourced from PubChem (CID 175302905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).